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BSE-PES/Data/diatomics/CO/TZ/co_co-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:52 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00217968 0.00554020 0.01848011
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:52 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -112.434374210 2.63D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004250
@ MULPOP C 0.33; O -0.33;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.759604777 5.94D-01 -3.25D-01 5 1 1 0
Virial theorem: -V/T = 1.992181
@ MULPOP C 0.02; O -0.02;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.774599528 1.25D-01 -1.50D-02 5 1 1 0
Virial theorem: -V/T = 1.997954
@ MULPOP C -0.02; O 0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.775906779 4.98D-02 -1.31D-03 5 1 1 0
Virial theorem: -V/T = 1.997127
@ MULPOP C -0.02; O 0.02;
-----------------------------------------------------------------------------
@ 5 -112.776023577 1.79D-02 -1.17D-04 5 1 1 0
Virial theorem: -V/T = 1.997681
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 6 -112.776041164 2.73D-03 -1.76D-05 5 1 1 0
Virial theorem: -V/T = 1.997543
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 7 -112.776041617 2.80D-04 -4.53D-07 5 1 1 0
Virial theorem: -V/T = 1.997558
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 8 -112.776041624 6.40D-05 -6.71D-09 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 9 -112.776041624 8.35D-06 -3.57D-10 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 10 -112.776041624 1.12D-06 -8.53D-12 5 1 1 0
Virial theorem: -V/T = 1.997559
@ MULPOP C -0.03; O 0.03;
-----------------------------------------------------------------------------
@ 11 -112.776041624 2.79D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.776041624135 2.79D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66195438 -11.32832852 -1.57126122 -0.81029275 -0.54478465
0.26298071 0.32996521 0.64763226 0.81960070 0.88747003
1.06029602 1.24376305 1.60346563 1.78916920 2.30189880
2.74424688 2.90192807 3.17491022 3.26421213 3.44089294
4.08064505 5.01945097 5.57381764 6.03522757 6.75299198
2 B1 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307
1.87623857 2.22832695 2.92080544 3.28680191 3.36725810
3.85870144 4.31981353 5.52360788 6.97038797 7.03398220
7.67847708
3 B2 -0.67172842 0.16262017 0.42979333 0.78330397 1.08616307
1.87623857 2.22832695 2.92080544 3.28680191 3.36725810
3.85870144 4.31981353 5.52360788 6.97038797 7.03398220
7.67847708
4 A2 0.81960070 1.78916920 3.17491022 3.26421213 6.03522757
6.75299198
E(LUMO) : 0.16262017 au (symmetry 2)
- E(HOMO) : -0.54478465 au (symmetry 1)
------------------------------------------
gap : 0.70740481 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.776041624135
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.776041624135
@ Final gradient norm: 0.000000279234
Date and time (Linux) : Wed Oct 9 14:41:53 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0008 0.9981 -0.0355 -0.0123 0.0115 -0.1108 -0.0025
2 C :s 0.0030 -0.0029 0.4074 0.4851 0.6569 -0.2516 0.3461
3 C :s 0.0002 0.0054 -0.0033 0.0096 -0.0110 0.3624 0.8027
4 C :s 0.0006 -0.0034 -0.1179 -0.1621 0.2323 -3.6301 -2.5271
5 C :pz 0.0012 0.0107 0.3914 0.2455 -0.7185 -0.1025 -0.2285
6 C :pz 0.0012 -0.0049 -0.0783 -0.0358 0.0833 -0.4248 -0.3131
7 C :pz 0.0005 -0.0032 -0.1217 -0.1082 0.1357 -1.7265 1.4402
8 C :dxx -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078
9 C :dyy -0.0001 0.0000 -0.0079 -0.0034 0.0061 0.0420 0.1078
10 C :dzz 0.0001 0.0018 0.0196 0.0125 -0.0128 0.0386 0.0666
11 C :dxx 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074
12 C :dyy 0.0000 0.0015 -0.0110 0.0012 0.0030 0.3287 0.6074
13 C :dzz 0.0003 0.0022 0.0143 0.0130 -0.0130 0.1204 0.7019
14 C :fxxz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231
15 C :fyyz 0.0000 0.0001 -0.0015 -0.0022 -0.0004 0.0111 0.0231
16 C :fzzz -0.0001 0.0005 0.0050 0.0019 -0.0030 -0.0111 0.0243
17 O :s 0.9951 -0.0018 -0.0226 -0.0107 0.0043 0.0166 0.0160
18 O :s -0.0157 -0.0024 0.7737 -0.4930 -0.0810 0.3278 -0.0421
19 O :s 0.0066 0.0002 -0.0072 -0.0090 0.0026 -0.1999 0.0721
20 O :s -0.0039 -0.0006 -0.1289 -0.1222 -0.0183 3.3744 -1.4458
21 O :pz -0.0049 -0.0035 -0.2933 -0.7982 0.3370 0.0652 0.1135
22 O :pz 0.0047 0.0058 0.0776 0.0803 -0.0468 -0.1347 -0.1196
23 O :pz 0.0028 0.0018 0.0896 0.0897 -0.0156 -0.6460 0.3562
24 O :dxx 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065
25 O :dyy 0.0011 0.0001 -0.0016 -0.0037 0.0016 -0.0206 0.0065
26 O :dzz 0.0015 0.0003 0.0080 0.0064 -0.0037 -0.0186 0.0026
27 O :dxx 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498
28 O :dyy 0.0026 0.0000 -0.0068 -0.0120 0.0074 -0.1802 0.0498
29 O :dzz 0.0021 -0.0012 0.0031 0.0013 -0.0004 -0.1026 0.0985
Orbital 8 9 10 11 12 13 14
1 C :s 0.2704 0.0000 -0.0955 -0.2334 0.4456 -0.0686 0.0000
2 C :s 1.0883 0.0000 -0.1830 -0.9089 2.6322 -0.6560 0.0000
3 C :s 0.6085 -0.0000 0.3637 -0.5407 -1.8296 0.1439 -0.0000
4 C :s -1.2228 0.0000 -1.8306 -2.4269 2.2285 0.0135 -0.0000
5 C :pz -0.0174 0.0000 0.2874 -0.0948 -0.2358 -1.7223 -0.0000
6 C :pz 1.2250 -0.0000 0.5427 -0.9641 -1.0264 0.9940 0.0000
7 C :pz -0.2343 0.0000 -1.3591 -1.9477 -0.4412 -0.0377 0.0000
8 C :dxx 0.0480 0.0151 0.0553 -0.0435 -0.2243 -0.0321 0.0170
9 C :dyy 0.0480 -0.0151 0.0553 -0.0435 -0.2243 -0.0321 -0.0170
10 C :dzz 0.0776 -0.0000 0.0188 -0.1129 -0.2657 0.1538 -0.0000
11 C :dxx 0.3699 -0.4920 0.5762 -0.3677 -1.3893 0.3882 -0.2286
12 C :dyy 0.3699 0.4920 0.5762 -0.3677 -1.3893 0.3882 0.2286
13 C :dzz 0.5524 -0.0000 -0.4716 -0.4511 -1.8595 -0.8586 0.0000
14 C :fxxz -0.0505 -0.0116 -0.0353 0.0578 0.0199 -0.1186 0.0520
15 C :fyyz -0.0505 0.0116 -0.0353 0.0578 0.0199 -0.1186 -0.0520
16 C :fzzz -0.0631 0.0000 -0.1012 0.0020 -0.0100 -0.1157 0.0000
17 O :s 0.0314 -0.0000 0.0647 -0.1709 0.0672 0.1905 0.0000
18 O :s -0.0890 0.0000 -0.0868 -0.9264 0.1916 0.9464 -0.0000
19 O :s -0.2652 0.0000 -0.0083 -1.2380 0.0642 0.5241 -0.0000
20 O :s -0.4690 0.0000 1.7474 10.7217 2.3171 -1.0967 -0.0000
21 O :pz -0.2044 0.0000 0.4814 -0.1802 0.2093 -0.5024 0.0000
22 O :pz -0.6552 -0.0000 -0.4078 0.1325 -0.4007 -0.9937 -0.0000
23 O :pz 2.3143 -0.0000 0.1702 -2.2878 -1.2338 1.0738 -0.0000
24 O :dxx -0.0371 -0.0058 -0.0100 -0.1027 -0.0030 0.0435 -0.0053
25 O :dyy -0.0371 0.0058 -0.0100 -0.1027 -0.0030 0.0435 0.0053
26 O :dzz -0.0107 0.0000 0.0063 -0.1103 0.0134 0.0277 -0.0000
27 O :dxx -0.1884 -0.0390 -0.0299 -0.9496 0.0282 0.5052 0.5077
28 O :dyy -0.1884 0.0390 -0.0299 -0.9496 0.0282 0.5052 -0.5077
29 O :dzz -0.2658 0.0000 0.0385 -0.9934 0.1733 0.1196 0.0000
30 O :fxxz 0.0406 -0.0014 0.0044 -0.0121 0.0252 0.0283 -0.0012
31 O :fyyz 0.0406 0.0014 0.0044 -0.0121 0.0252 0.0283 0.0012
32 O :fzzz 0.0588 -0.0000 0.0188 -0.0276 0.0070 0.0726 -0.0000
Orbital 15
1 C :s 0.4845
2 C :s 2.0501
3 C :s 1.6690
4 C :s -0.4343
5 C :pz -1.5802
6 C :pz 6.1345
7 C :pz 1.1398
8 C :dxx 0.1970
9 C :dyy 0.1970
10 C :dzz 0.2706
11 C :dxx 0.5538
12 C :dyy 0.5538
13 C :dzz 1.6140
14 C :fxxz -0.1883
15 C :fyyz -0.1883
16 C :fzzz -0.1968
17 O :s 0.0267
18 O :s 0.2784
19 O :s -0.2479
20 O :s -6.0568
21 O :pz 1.0530
22 O :pz -0.3416
23 O :pz 2.6853
24 O :dxx -0.0219
25 O :dyy -0.0219
26 O :dzz -0.0249
27 O :dxx 0.0242
28 O :dyy 0.0242
29 O :dzz -0.9479
30 O :fxxz 0.0511
31 O :fyyz 0.0511
32 O :fzzz 0.1428
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760
2 C :px 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689
3 C :px 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327
4 C :dxz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143
5 C :dxz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671
6 C :fxxx 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
7 C :fxyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
8 C :fxzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175
9 O :px -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118
10 O :px 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323
11 O :px 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576
12 O :dxz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026
13 O :dxz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356
14 O :fxxx -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
15 O :fxyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
16 O :fxzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576
Orbital 8 9 10 11
1 C :px -0.0000 0.0430 0.0945 -1.0379
2 C :px 0.0000 -0.5210 -0.7642 6.5196
3 C :px 0.0000 0.1348 -0.3649 -0.4712
4 C :dxz -0.0000 -0.8799 0.0793 -0.1643
5 C :dxz 0.0000 0.8593 -0.5496 0.0258
6 C :fxxx -0.2028 0.0513 0.2088 -0.9390
7 C :fxyy 0.6083 0.0513 0.2088 -0.9390
8 C :fxzz -0.0000 0.4296 -0.5329 -0.9833
9 O :px -0.0000 1.9527 2.8273 0.6251
10 O :px 0.0000 -3.2966 -3.8885 -0.7886
11 O :px -0.0000 -0.5436 0.1622 -0.0870
12 O :dxz 0.0000 0.0418 0.0178 0.0337
13 O :dxz 0.0000 0.0064 -0.4307 -0.2261
14 O :fxxx -0.0102 0.2241 0.2851 0.0551
15 O :fxyy 0.0305 0.2241 0.2851 0.0551
16 O :fxzz 0.0000 0.1288 0.4168 0.0510
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4763 -0.6465 0.2673 0.3215 0.2115 4.5978 -0.2760
2 C :py 0.0469 0.2251 1.6523 -0.2471 0.0206 -7.1971 -0.8689
3 C :py 0.0892 -0.7383 -1.2674 -1.1158 0.4098 -0.6367 -0.3327
4 C :dyz -0.0319 0.0182 0.0155 -0.0187 0.0005 0.0196 0.1143
5 C :dyz -0.0408 -0.0174 -0.0172 -0.5181 1.5026 -0.2457 -1.2671
6 C :fxxy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
7 C :fyyy 0.0000 -0.0202 -0.1100 0.0177 0.0070 0.4929 0.0115
8 C :fyzz -0.0085 -0.0201 -0.1114 -0.0484 0.0872 0.5002 -0.1175
9 O :py -0.7982 0.5296 -0.1006 -0.3044 -0.0927 0.0658 0.2118
10 O :py 0.0100 -0.1107 0.0805 -1.1219 -0.9185 0.1349 -0.0323
11 O :py 0.0301 0.4076 -0.1644 2.1553 -0.6471 0.1703 1.2576
12 O :dyz 0.0133 0.0073 -0.0169 0.0240 -0.0304 0.0050 0.0026
13 O :dyz 0.0308 -0.0040 -0.0343 -0.1481 0.1397 -0.0873 -1.5356
14 O :fxxy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
15 O :fyyy -0.0003 0.0093 -0.0074 0.0776 0.0558 -0.0079 0.0164
16 O :fyzz -0.0056 0.0100 -0.0043 0.0943 0.0346 0.0235 0.0576
Orbital 8 9 10 11
1 C :py -0.0000 0.0430 0.0945 -1.0379
2 C :py 0.0000 -0.5210 -0.7642 6.5196
3 C :py -0.0000 0.1348 -0.3649 -0.4712
4 C :dyz -0.0000 -0.8799 0.0793 -0.1643
5 C :dyz -0.0000 0.8593 -0.5496 0.0258
6 C :fxxy 0.6083 0.0513 0.2088 -0.9390
7 C :fyyy -0.2028 0.0513 0.2088 -0.9390
8 C :fyzz 0.0000 0.4296 -0.5329 -0.9833
9 O :py 0.0000 1.9527 2.8273 0.6251
10 O :py -0.0000 -3.2966 -3.8885 -0.7886
11 O :py 0.0000 -0.5436 0.1622 -0.0870
12 O :dyz -0.0000 0.0418 0.0178 0.0337
13 O :dyz 0.0000 0.0064 -0.4307 -0.2261
14 O :fxxy 0.0305 0.2241 0.2851 0.0551
15 O :fyyy -0.0102 0.2241 0.2851 0.0551
16 O :fyzz 0.0000 0.1288 0.4168 0.0510
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0301 0.0339 0.7302 0.9078 0.2386 -0.0395
2 C :dxy -0.9841 -0.4571 -0.2339 -0.5854 0.0639 -0.1762
3 C :fxyz -0.0232 0.1040 0.8047 -0.7128 0.4723 -0.2111
4 O :dxy -0.0117 -0.0106 0.0252 0.0026 -0.2873 -1.1422
5 O :dxy -0.0780 1.0154 -0.4576 0.3696 -0.1075 0.7304
6 O :fxyz -0.0028 -0.0024 -0.0894 -0.0312 1.0513 -0.3221
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 14:41:53 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.1521477102938604
Iter. 1: Coupled cluster CC2 energy : -113.1518261690677178
Iter. 2: Coupled cluster CC2 energy : -113.1569090691404682
Iter. 3: Coupled cluster CC2 energy : -113.1582752604594475
Iter. 4: Coupled cluster CC2 energy : -113.1581154376168854
Iter. 5: Coupled cluster CC2 energy : -113.1580966109937378
Iter. 6: Coupled cluster CC2 energy : -113.1581028691561670
Iter. 7: Coupled cluster CC2 energy : -113.1581029721234302
Iter. 8: Coupled cluster CC2 energy : -113.1581028044924011
Iter. 9: Coupled cluster CC2 energy : -113.1581028015973374
CC2 energy converged to within 0.10D-07 is -113.158102801597
Final 2-norm of the CC vector function: 9.34374400D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total MP2 energy: -113.1521477103
Total CC2 energy: -113.1581028016
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4487425312 12.2109054279
2 0.5076056160 13.8126514454
3 0.5692240094 15.4893732204
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.709360270395081
@@ 1 2 -112.650497185550407
@@ 1 3 -112.588878792232791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution : 3.0796 %
||T1||/||T2|| : 5.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.666850 |
| 3 3 | 1 1 | 151 | | -0.666850 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.057054 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8948 %
Double Excitation Contribution : 4.1052 %
||T1||/||T2|| : 4.8331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.920190 |
| 2 2 | 1 1 | 136 | | -0.219746 |
| 3 3 | 1 1 | 151 | | -0.219746 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.054967 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.059487 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.055639 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.058001 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.055639 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.058001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195852
Printed all double excitations greater than 0.040523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3702 %
Double Excitation Contribution : 3.6298 %
||T1||/||T2|| : 5.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.752708 |
| 2 2 | 1 1 | 136 | | -0.388870 |
| 3 3 | 1 1 | 151 | | -0.388870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.060090 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.040152 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.040152 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.040210 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.065987 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.040210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038104
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3755316378 10.2187356791
2 0.4082787306 11.1098294021
3 0.4812218271 13.0947120263
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.782571163800284
@@ 1 2 -112.749824071035690
@@ 1 3 -112.676880974539003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1937 %
Double Excitation Contribution (+/-): 0.3701 % / 0.4362 %
||T1||/||T2|| : 11.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.659579 |
| 2 2 | 2 1 | 137 | | -0.206984 |
| 3 3 | 1 1 | 151 | | 0.659579 |
| 3 3 | 2 1 | 152 | | -0.206984 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.037204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0906 %
Double Excitation Contribution (+/-): 0.2058 % / 0.7037 %
||T1||/||T2|| : 10.4383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.666193 |
| 3 3 | 1 1 | 151 | | -0.666193 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.044125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.3157 % / 0.7645 %
||T1||/||T2|| : 9.5696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953645 |
| 1 1 | 2 5 | 110 | | 0.221173 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025251 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.023786 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.024407 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.026949 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.024407 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.026949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3491983419 9.5021702473
2 0.5443481838 14.8124675739
3 0.6147525016 16.7282665142
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.808904459682893
@@ 2 2 -112.613754617779207
@@ 2 3 -112.543350300031179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3346 %
Double Excitation Contribution : 3.6654 %
||T1||/||T2|| : 5.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.935088 |
| 2 1 | 2 5 | 62 | | -0.201937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055824 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045207 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039028 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.042975 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.050338 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.056826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6228 %
Double Excitation Contribution : 6.3772 %
||T1||/||T2|| : 3.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.912988 |
| 2 1 | 2 4 | 47 | | -0.205919 |
| 2 1 | 1 5 | 61 | | 0.195340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101790 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.086561 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.058821 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.076176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7012 %
Double Excitation Contribution : 3.2988 %
||T1||/||T2|| : 5.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.216557 |
| 2 1 | 2 5 | 62 | | 0.931462 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039753 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076166 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043907 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036325
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601916379 7.0801746282
2 0.4893349483 13.3154812846
3 0.5916125617 16.0985967196
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.897911163655863
@@ 2 2 -112.668767853332511
@@ 2 3 -112.566490239907722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4902 %
||T1||/||T2|| : 12.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.942958 |
| 2 1 | 2 5 | 62 | | -0.296920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.022160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2563 %
Double Excitation Contribution (+/-): 0.5116 % / 1.2321 %
||T1||/||T2|| : 7.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.939558 |
| 2 1 | 2 4 | 47 | | -0.277924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.040112 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.037838 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0647 %
Double Excitation Contribution (+/-): 0.2619 % / 0.6734 %
||T1||/||T2|| : 10.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.335257 |
| 2 1 | 1 5 | 61 | | 0.272139 |
| 2 1 | 2 5 | 62 | | 0.885534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021247 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (+) 10037 | -0.020540 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.022956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019342
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3491983419 9.5021702473
2 0.5443481838 14.8124675739
3 0.6147525016 16.7282665142
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.808904459682907
@@ 3 2 -112.613754617779222
@@ 3 3 -112.543350300031193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3346 %
Double Excitation Contribution : 3.6654 %
||T1||/||T2|| : 5.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.935088 |
| 3 1 | 2 5 | 62 | | -0.201937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045207 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055824 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039028 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.056826 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.050338 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.042975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6228 %
Double Excitation Contribution : 6.3772 %
||T1||/||T2|| : 3.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.912988 |
| 3 1 | 2 4 | 47 | | -0.205919 |
| 3 1 | 1 5 | 61 | | 0.195340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.086561 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101790 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.076176 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.058821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7012 %
Double Excitation Contribution : 3.2988 %
||T1||/||T2|| : 5.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.216557 |
| 3 1 | 2 5 | 62 | | 0.931462 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.039753 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.076166 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.043907 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.040209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036325
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2601916379 7.0801746282
2 0.4893349483 13.3154812846
3 0.5916125617 16.0985967196
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.897911163655877
@@ 3 2 -112.668767853332511
@@ 3 3 -112.566490239907736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.1740 % / 0.4902 %
||T1||/||T2|| : 12.2299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.942958 |
| 3 1 | 2 5 | 62 | | -0.296920 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.022160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2563 %
Double Excitation Contribution (+/-): 0.5116 % / 1.2321 %
||T1||/||T2|| : 7.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.939558 |
| 3 1 | 2 4 | 47 | | -0.277924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045675 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.040112 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.037838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0647 %
Double Excitation Contribution (+/-): 0.2619 % / 0.6734 %
||T1||/||T2|| : 10.2918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.335257 |
| 3 1 | 1 5 | 61 | | 0.272139 |
| 3 1 | 2 5 | 62 | | 0.885534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (+) 10052 | -0.020540 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022956 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019342
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4371652210 11.8958707915
2 0.4487425166 12.2109050302
3 0.7487915136 20.3756535687
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.720937580610993
@@ 4 2 -112.709360285010789
@@ 4 3 -112.409311288036406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6766 %
Double Excitation Contribution : 3.3234 %
||T1||/||T2|| : 5.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663206 |
| 3 2 | 1 1 | 31 | | -0.663188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.050635 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.050636 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.050636 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.050635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1104 %
Double Excitation Contribution : 3.8896 %
||T1||/||T2|| : 4.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.664055 |
| 3 2 | 1 1 | 31 | | 0.664061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054021 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.054020 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.059603 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.059604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9106 %
Double Excitation Contribution : 5.0894 %
||T1||/||T2|| : 4.3184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.662568 |
| 3 2 | 2 1 | 32 | | 0.662605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.070397 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.070399 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.066926 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.066924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194844
Printed all double excitations greater than 0.045119
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4082790917 11.1098392305
2 0.4360864427 11.8665157401
3 0.7436427696 20.2355491191
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.749823709848684
@@ 4 2 -112.722016358932279
@@ 4 3 -112.414460031978095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0906 %
Double Excitation Contribution (+/-): 0.2058 % / 0.7037 %
||T1||/||T2|| : 10.4383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.666193 |
| 3 2 | 1 1 | 31 | | 0.666192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.020675 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.020675 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023448 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.2374 % / 0.9002 %
||T1||/||T2|| : 9.3224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.670830 |
| 3 2 | 1 1 | 31 | | 0.670842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022765 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.022765 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.028389 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.3789 % / 1.1549 %
||T1||/||T2|| : 8.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.671800 |
| 3 2 | 2 1 | 32 | | 0.671505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.033643 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.033625 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.031828 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.031846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1581028015973374
Iter. 1: Coupled cluster CCSD energy : -113.1492318764694858
Iter. 2: Coupled cluster CCSD energy : -113.1566426216932086
Iter. 3: Coupled cluster CCSD energy : -113.1579919808025068
Iter. 4: Coupled cluster CCSD energy : -113.1579996210930972
Iter. 5: Coupled cluster CCSD energy : -113.1580284176652356
Iter. 6: Coupled cluster CCSD energy : -113.1580186187614459
Iter. 7: Coupled cluster CCSD energy : -113.1580164469330470
Iter. 8: Coupled cluster CCSD energy : -113.1580158851429303
Iter. 9: Coupled cluster CCSD energy : -113.1580156253745599
Iter. 10: Coupled cluster CCSD energy : -113.1580155937846115
Iter. 11: Coupled cluster CCSD energy : -113.1580155617384236
Iter. 12: Coupled cluster CCSD energy : -113.1580155612980008
CCSD energy converged to within 0.10D-07 is -113.158015561298
Final 2-norm of the CC vector function: 7.63863708D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1581028016
Total CCSD energy: -113.1580155613
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4332591412 11.7895809539
2 0.5072171371 13.8020803945
3 0.5676304262 15.4460096158
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.724756420089307
@@ 1 2 -112.650798424235916
@@ 1 3 -112.590385135126610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7584 %
Double Excitation Contribution : 5.2416 %
||T1||/||T2|| : 4.2518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656493 |
| 3 3 | 1 1 | 151 | | -0.656493 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.073605 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.049109 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.073605 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.049109 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.048088 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.048088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9261 %
Double Excitation Contribution : 6.0739 %
||T1||/||T2|| : 3.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.914499 |
| 2 2 | 1 1 | 136 | | -0.209596 |
| 3 3 | 1 1 | 151 | | -0.209596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.060157 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.070327 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.051178 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.069037 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.072779 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.069037 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3185 %
Double Excitation Contribution : 5.6815 %
||T1||/||T2|| : 4.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.804803 |
| 2 2 | 1 1 | 136 | | -0.326657 |
| 3 3 | 1 1 | 151 | | -0.326657 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.083639 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.068953 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.068953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.194235
Printed all double excitations greater than 0.047672
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639279809 9.9029841125
2 0.3982548423 10.8370655281
3 0.4813200280 13.0973842102
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.794087580418221
@@ 1 2 -112.759760718969133
@@ 1 3 -112.676695533286775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0546 %
Double Excitation Contribution (+/-): 0.3835 % / 0.5619 %
||T1||/||T2|| : 10.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.657944 |
| 2 2 | 2 1 | 137 | | -0.208752 |
| 3 3 | 1 1 | 151 | | 0.657944 |
| 3 3 | 2 1 | 152 | | -0.208752 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.1642 % / 0.9456 %
||T1||/||T2|| : 9.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.663958 |
| 2 2 | 2 1 | 137 | | -0.202202 |
| 3 3 | 1 1 | 151 | | -0.663958 |
| 3 3 | 2 1 | 152 | | 0.202202 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5200 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2155 %
||T1||/||T2|| : 8.1588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955663 |
| 1 1 | 2 5 | 110 | | 0.205953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029400 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.028245 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.033141 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.034898 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.033141 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.034898 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.025754 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.025754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024331
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465499683 9.4301043351
2 0.5434672780 14.7884969059
3 0.6128746863 16.6771685620
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.811465593006318
@@ 2 2 -112.614548283347432
@@ 2 3 -112.545140874979310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6306 %
Double Excitation Contribution : 5.3694 %
||T1||/||T2|| : 4.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.929492 |
| 2 1 | 2 5 | 62 | | -0.202020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060958 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.048461 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.053272 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.064001 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3442 %
Double Excitation Contribution : 9.6558 %
||T1||/||T2|| : 3.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.895424 |
| 2 1 | 2 4 | 47 | | -0.212453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.098283 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.072198 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.080602 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.149007 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.071224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.190099
Printed all double excitations greater than 0.062148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8061 %
Double Excitation Contribution : 5.1939 %
||T1||/||T2|| : 4.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.224394 |
| 2 1 | 2 5 | 62 | | 0.918216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118647 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.056965 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057458 |
| 1 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045580
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588484203 7.0436238168
2 0.4910193667 13.3613166411
3 0.5888697517 16.0239610628
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.899167141001911
@@ 2 2 -112.666996194625668
@@ 2 3 -112.569145809608486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1540 % / 0.7664 %
||T1||/||T2|| : 10.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.940502 |
| 2 1 | 2 5 | 62 | | -0.300110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021013 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020341 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031561 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019913 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.023175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1858 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4663 %
||T1||/||T2|| : 7.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.935617 |
| 2 1 | 2 4 | 47 | | -0.283673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038124 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.029276 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042944 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.033489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.2276 % / 1.2200 %
||T1||/||T2|| : 8.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.299947 |
| 2 1 | 1 5 | 61 | | 0.275480 |
| 2 1 | 2 5 | 62 | | 0.896815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024960 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.030436 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024682 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.047366 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.025358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465499683 9.4301043351
2 0.5434672780 14.7884969059
3 0.6128746863 16.6771685620
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.811465593006318
@@ 3 2 -112.614548283347446
@@ 3 3 -112.545140874979296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6306 %
Double Excitation Contribution : 5.3694 %
||T1||/||T2|| : 4.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.929492 |
| 3 1 | 2 5 | 62 | | -0.202020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060958 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.048461 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089738 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.064001 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.053272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194557
Printed all double excitations greater than 0.046344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3442 %
Double Excitation Contribution : 9.6558 %
||T1||/||T2|| : 3.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.895424 |
| 3 1 | 2 4 | 47 | | -0.212453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.072198 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.098283 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.149007 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.080602 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.071224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.190099
Printed all double excitations greater than 0.062148
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8061 %
Double Excitation Contribution : 5.1939 %
||T1||/||T2|| : 4.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.224394 |
| 3 1 | 2 5 | 62 | | 0.918216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.118647 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.056965 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.057458 |
| 4 1 2 1 | 4 12 1 4 | 79 93 | 10015 | 0.047338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045580
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588484203 7.0436238168
2 0.4910193667 13.3613166411
3 0.5888697517 16.0239610628
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.899167141001911
@@ 3 2 -112.666996194625682
@@ 3 3 -112.569145809608472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1540 % / 0.7664 %
||T1||/||T2|| : 10.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.940502 |
| 3 1 | 2 5 | 62 | | -0.300110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.021013 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020341 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | 0.019913 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031561 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.023175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1858 %
Double Excitation Contribution (+/-): 0.3479 % / 1.4663 %
||T1||/||T2|| : 7.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.935617 |
| 3 1 | 2 4 | 47 | | -0.283673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042944 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038124 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.033489 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.029276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.2276 % / 1.2200 %
||T1||/||T2|| : 8.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.299947 |
| 3 1 | 1 5 | 61 | | 0.275480 |
| 3 1 | 2 5 | 62 | | 0.896815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.047366 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.030436 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.024682 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024960 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.025358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4277218172 11.6389027025
2 0.4332582074 11.7895555444
3 0.7416689844 20.1818396919
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.730293744110284
@@ 4 2 -112.724757353873159
@@ 4 3 -112.416346576867866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4573 %
Double Excitation Contribution : 4.5427 %
||T1||/||T2|| : 4.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.656971 |
| 3 2 | 1 1 | 31 | | -0.656971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.061069 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.061069 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.061069 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.061069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1743 %
Double Excitation Contribution : 6.8257 %
||T1||/||T2|| : 3.6946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.650988 |
| 3 2 | 1 1 | 31 | | 0.650988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.095385 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.068256 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.068256 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.077730 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.193054
Printed all double excitations greater than 0.052252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7791 %
Double Excitation Contribution : 7.2209 %
||T1||/||T2|| : 3.5845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.650801 |
| 3 2 | 2 1 | 32 | | 0.650807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.074597 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.074598 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.064147 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.064147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.192644
Printed all double excitations greater than 0.053744
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3982561802 10.8371019336
2 0.4211569763 11.4602642958
3 0.7362916915 20.0355161074
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.759759381091328
@@ 4 2 -112.736858584961780
@@ 4 3 -112.421723869819630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8903 %
Double Excitation Contribution (+/-): 0.1641 % / 0.9456 %
||T1||/||T2|| : 9.4399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663950 |
| 2 3 | 2 1 | 47 | | -0.202223 |
| 3 2 | 1 1 | 31 | | 0.663951 |
| 3 2 | 2 1 | 32 | | -0.202223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021581 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021581 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.028715 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.028715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2113 %
Double Excitation Contribution (+/-): 0.1838 % / 1.6048 %
||T1||/||T2|| : 7.4099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.666455 |
| 3 2 | 1 1 | 31 | | 0.666455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.049200 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.037062 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.037061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9244 %
Double Excitation Contribution (+/-): 0.2584 % / 1.8172 %
||T1||/||T2|| : 6.8686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.198696 |
| 2 3 | 2 1 | 47 | | 0.667867 |
| 3 2 | 1 1 | 31 | | 0.198643 |
| 3 2 | 2 1 | 32 | | 0.667671 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.030514 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.030518 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.030259 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.035970 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.035959 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.030268 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.032872 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.032882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028814
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1580155612980008
Iter. 1: Coupled cluster CC3 energy : -113.1748126087376676
Iter. 2: Coupled cluster CC3 energy : -113.1739670246067107
Iter. 3: Coupled cluster CC3 energy : -113.1744589481577066
Iter. 4: Coupled cluster CC3 energy : -113.1745935608083471
Iter. 5: Coupled cluster CC3 energy : -113.1745809571829398
Iter. 6: Coupled cluster CC3 energy : -113.1745837783779365
Iter. 7: Coupled cluster CC3 energy : -113.1745844809325092
Iter. 8: Coupled cluster CC3 energy : -113.1745844883162420
CC3 energy converged to within 0.10D-07 is -113.174584488316
Final 2-norm of the CC vector function: 3.11202974D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1580155613
Total CC3 energy: -113.1745844883
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.567630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4315623513 11.7434089517
2 0.4996815413 13.5970264036
3 0.5617842564 15.2869272453
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.743022137019480
@@ 1 2 -112.674902946992702
@@ 1 3 -112.612800231869102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5322 %
Double Excitation Contribution : 6.4678 %
||T1||/||T2|| : 3.8028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.652800 |
| 3 3 | 1 1 | 151 | | -0.652800 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083421 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055099 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083421 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055099 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060563 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.193424
Printed all double excitations greater than 0.050864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3679 %
Double Excitation Contribution : 7.6321 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.914972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.070061 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076462 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079646 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083874 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079646 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.192216
Printed all double excitations greater than 0.055253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6464 %
Double Excitation Contribution : 7.3536 %
||T1||/||T2|| : 3.5495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.817221 |
| 2 2 | 1 1 | 136 | | -0.304983 |
| 3 3 | 1 1 | 151 | | -0.304983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.090456 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.054636 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.054636 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.082638 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.082638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054235
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431576 11.743776
2 0.499702 13.597577
3 0.561797 15.287277
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.612787392742774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5343 %
Double Excitation Contribution : 6.4657 %
||T1||/||T2|| : 3.8035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.652808 |
| 3 3 | 1 1 | 151 | | -0.652808 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083403 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.055089 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083403 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.055089 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060550 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.193426
Printed all double excitations greater than 0.050855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3680 %
Double Excitation Contribution : 7.6320 %
||T1||/||T2|| : 3.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.914963 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.070061 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076463 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079645 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083874 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079645 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.192217
Printed all double excitations greater than 0.055252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6490 %
Double Excitation Contribution : 7.3510 %
||T1||/||T2|| : 3.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.817210 |
| 2 2 | 1 1 | 136 | | -0.305006 |
| 3 3 | 1 1 | 151 | | -0.305006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.090445 |
| 2 1 2 1 | 2 2 1 5 | 137 110 | 9426 | -0.054621 |
| 3 1 3 1 | 2 2 1 5 | 152 110 | 11586 | -0.054621 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.082628 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.082628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054226
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431719 11.747682
2 0.499972 13.604941
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431719 11.747673
2 0.499972 13.604917
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.674612958552444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5682 %
Double Excitation Contribution : 6.4318 %
||T1||/||T2|| : 3.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.652919 |
| 3 3 | 1 1 | 151 | | -0.652919 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083105 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054908 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083105 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054908 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.060208 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.060208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4099 %
Double Excitation Contribution : 7.5901 %
||T1||/||T2|| : 3.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.914869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.069754 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.076272 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.079375 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.083592 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079375 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.083592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.192260
Printed all double excitations greater than 0.055100
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431873 11.751871
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431873 11.751866
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.742711348512373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6035 %
Double Excitation Contribution : 6.3965 %
||T1||/||T2|| : 3.8254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.653039 |
| 3 3 | 1 1 | 151 | | -0.653039 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082817 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054750 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.082817 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054750 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.059801 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.059801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.193498
Printed all double excitations greater than 0.050582
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.481320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3665157649 9.9734012974
2 0.3995317956 10.8718131936
3 0.4738499559 12.8941132079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.808068723428903
@@ 1 2 -112.775052692737134
@@ 1 3 -112.700734532415112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8521 %
Double Excitation Contribution (+/-): 0.5033 % / 0.6446 %
||T1||/||T2|| : 9.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658209 |
| 2 2 | 2 1 | 137 | | -0.205699 |
| 3 3 | 1 1 | 151 | | 0.658209 |
| 3 3 | 2 1 | 152 | | -0.205699 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6380 %
Double Excitation Contribution (+/-): 0.1876 % / 1.1744 %
||T1||/||T2|| : 8.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.663822 |
| 2 2 | 2 1 | 137 | | -0.199114 |
| 3 3 | 1 1 | 151 | | -0.663822 |
| 3 3 | 2 1 | 152 | | 0.199114 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1573 %
Double Excitation Contribution (+/-): 0.3194 % / 1.5233 %
||T1||/||T2|| : 7.2984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955759 |
| 1 1 | 2 5 | 110 | | 0.199879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032295 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.029782 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.037791 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.039725 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.037791 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.039725 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.031026 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.031026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366507 9.973174
2 0.399526 10.871667
3 0.473869 12.894632
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.700715451879333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8521 %
Double Excitation Contribution (+/-): 0.5033 % / 0.6446 %
||T1||/||T2|| : 9.2799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658209 |
| 2 2 | 2 1 | 137 | | -0.205698 |
| 3 3 | 1 1 | 151 | | 0.658209 |
| 3 3 | 2 1 | 152 | | -0.205698 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6380 %
Double Excitation Contribution (+/-): 0.1876 % / 1.1744 %
||T1||/||T2|| : 8.5101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.663822 |
| 2 2 | 2 1 | 137 | | -0.199114 |
| 3 3 | 1 1 | 151 | | -0.663822 |
| 3 3 | 2 1 | 152 | | 0.199114 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1573 %
Double Excitation Contribution (+/-): 0.3194 % / 1.5233 %
||T1||/||T2|| : 7.2984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955759 |
| 1 1 | 2 5 | 110 | | 0.199880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032295 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.029782 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.037791 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.039725 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.037791 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.039725 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.031026 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.031026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027150
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366531 9.973824
2 0.399596 10.873572
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.774988044982777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8588 %
Double Excitation Contribution (+/-): 0.4984 % / 0.6428 %
||T1||/||T2|| : 9.3072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658218 |
| 2 2 | 2 1 | 137 | | -0.205765 |
| 3 3 | 1 1 | 151 | | 0.658218 |
| 3 3 | 2 1 | 152 | | -0.205765 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.045854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6463 %
Double Excitation Contribution (+/-): 0.1869 % / 1.1668 %
||T1||/||T2|| : 8.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.663843 |
| 2 2 | 2 1 | 137 | | -0.199179 |
| 3 3 | 1 1 | 151 | | -0.663843 |
| 3 3 | 2 1 | 152 | | 0.199179 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.059621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023270
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366543 9.974147
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.808041335260995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.4970 % / 0.6421 %
||T1||/||T2|| : 9.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.658224 |
| 2 2 | 2 1 | 137 | | -0.205786 |
| 3 3 | 1 1 | 151 | | 0.658224 |
| 3 3 | 2 1 | 152 | | -0.205786 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.045756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021345
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.612875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3421791450 9.3111681841
2 0.5357500754 14.5785011427
3 0.6070376723 16.5183353308
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.832405343284037
@@ 2 2 -112.638834412898149
@@ 2 3 -112.567546816019004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2219 %
Double Excitation Contribution : 6.7781 %
||T1||/||T2|| : 3.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071050 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056620 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064099 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068540 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.107095 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5369 %
Double Excitation Contribution : 15.4631 %
||T1||/||T2|| : 2.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.864404 |
| 2 1 | 2 4 | 47 | | -0.213057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131998 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101295 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109056 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.199609 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.183888
Printed all double excitations greater than 0.078646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3105 %
Double Excitation Contribution : 6.6895 %
||T1||/||T2|| : 3.7348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.924480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142999 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060271 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060603 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052064 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | 0.052267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051728
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342199 9.311719
2 0.535769 14.579024
3 0.607059 16.518906
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.567525834793827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2224 %
Double Excitation Contribution : 6.7776 %
||T1||/||T2|| : 3.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.925953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071041 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056617 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.064098 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068541 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.107093 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.053054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5501 %
Double Excitation Contribution : 15.4499 %
||T1||/||T2|| : 2.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.864474 |
| 2 1 | 2 4 | 47 | | -0.213058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.131885 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.101188 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109005 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.199540 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.101236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.183902
Printed all double excitations greater than 0.078613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3130 %
Double Excitation Contribution : 6.6870 %
||T1||/||T2|| : 3.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.924497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142967 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060255 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060596 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.052053 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | 10216 | 0.052258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051718
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342460 9.318798
2 0.535998 14.585251
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342459 9.318778
2 0.535998 14.585238
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.638586840922073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2571 %
Double Excitation Contribution : 6.7429 %
||T1||/||T2|| : 3.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070769 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056353 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063894 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068446 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.106731 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7367 %
Double Excitation Contribution : 15.2633 %
||T1||/||T2|| : 2.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.865447 |
| 2 1 | 2 4 | 47 | | -0.212993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.130605 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100002 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.108157 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.198278 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.100576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.184105
Printed all double excitations greater than 0.078137
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343098 9.336161
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343096 9.336113
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.831488627008170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3386 %
Double Excitation Contribution : 6.6614 %
||T1||/||T2|| : 3.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.926142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070125 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055767 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.063434 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068232 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.105900 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.052182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193224
Printed all double excitations greater than 0.051619
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.588870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558565749 6.9622115627
2 0.4892197850 13.3123475319
3 0.5828719775 15.8607533250
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.918727913401128
@@ 2 2 -112.685364703348611
@@ 2 3 -112.591712510815540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9642 %
||T1||/||T2|| : 9.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941796 |
| 2 1 | 2 5 | 62 | | -0.293228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038814 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1950 %
Double Excitation Contribution (+/-): 0.5412 % / 2.2638 %
||T1||/||T2|| : 5.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.930259 |
| 2 1 | 2 4 | 47 | | -0.283049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050692 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041057 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058829 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.048347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9732 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7403 %
||T1||/||T2|| : 6.9526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.243943 |
| 2 1 | 1 5 | 61 | | 0.274753 |
| 2 1 | 2 5 | 62 | | 0.911822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029788 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.036506 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061663 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.035082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255873 6.962647
2 0.489223 13.312443
3 0.582883 15.861055
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.591701433932329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9642 %
||T1||/||T2|| : 9.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941793 |
| 2 1 | 2 5 | 62 | | -0.293238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038815 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1974 %
Double Excitation Contribution (+/-): 0.5407 % / 2.2620 %
||T1||/||T2|| : 5.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.930272 |
| 2 1 | 2 4 | 47 | | -0.283060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050659 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041025 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.058788 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.048326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9732 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7403 %
||T1||/||T2|| : 6.9526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.243942 |
| 2 1 | 1 5 | 61 | | 0.274757 |
| 2 1 | 2 5 | 62 | | 0.911821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.029788 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.036506 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.061663 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.035081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256192 6.971346
2 0.489290 13.314267
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.685294157209782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8522 %
Double Excitation Contribution (+/-): 0.1892 % / 0.9586 %
||T1||/||T2|| : 9.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941761 |
| 2 1 | 2 5 | 62 | | -0.293424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024186 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022012 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038633 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.029050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2455 %
Double Excitation Contribution (+/-): 0.5303 % / 2.2242 %
||T1||/||T2|| : 5.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.930556 |
| 2 1 | 2 4 | 47 | | -0.283034 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.050000 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040357 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057997 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.047716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033193
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256888 6.990274
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256886 6.990237
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.917697990979093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.1873 % / 0.9464 %
||T1||/||T2|| : 9.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941663 |
| 2 1 | 2 5 | 62 | | -0.293912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023963 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021902 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038257 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.028674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.612875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3421791450 9.3111681841
2 0.5357500754 14.5785011427
3 0.6070376723 16.5183353308
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.832405343284051
@@ 3 2 -112.638834412898163
@@ 3 3 -112.567546816018989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2219 %
Double Excitation Contribution : 6.7781 %
||T1||/||T2|| : 3.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071050 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056620 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.107095 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068540 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064099 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.053056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5369 %
Double Excitation Contribution : 15.4631 %
||T1||/||T2|| : 2.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.864404 |
| 3 1 | 2 4 | 47 | | -0.213057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101295 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131998 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199609 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.109056 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.183888
Printed all double excitations greater than 0.078646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3105 %
Double Excitation Contribution : 6.6895 %
||T1||/||T2|| : 3.7348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.924480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142999 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060271 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060603 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | 0.052267 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051728
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342199 9.311719
2 0.535769 14.579024
3 0.607059 16.518906
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.567525834793813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2224 %
Double Excitation Contribution : 6.7776 %
||T1||/||T2|| : 3.7087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.925953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071041 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056617 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.107093 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068541 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.064098 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.053054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5501 %
Double Excitation Contribution : 15.4499 %
||T1||/||T2|| : 2.3393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.864474 |
| 3 1 | 2 4 | 47 | | -0.213058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.101188 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.131885 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.199540 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.109005 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.101236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.183902
Printed all double excitations greater than 0.078613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3130 %
Double Excitation Contribution : 6.6870 %
||T1||/||T2|| : 3.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.924497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.142967 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060255 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.060596 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | 10201 | 0.052258 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.052053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051718
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342460 9.318798
2 0.535998 14.585251
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.535998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342459 9.318778
2 0.535998 14.585238
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.638586840922088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2571 %
Double Excitation Contribution : 6.7429 %
||T1||/||T2|| : 3.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070769 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.056353 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.106731 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068446 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.063894 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.193139
Printed all double excitations greater than 0.051934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7367 %
Double Excitation Contribution : 15.2633 %
||T1||/||T2|| : 2.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.865447 |
| 3 1 | 2 4 | 47 | | -0.212993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100002 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.130605 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.198278 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.108157 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.100576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.184105
Printed all double excitations greater than 0.078137
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343098 9.336161
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343096 9.336113
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.831488627008170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3386 %
Double Excitation Contribution : 6.6614 %
||T1||/||T2|| : 3.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.926142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070125 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.055767 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.105900 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.068232 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.063434 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.052182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.193224
Printed all double excitations greater than 0.051619
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.588870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2558565749 6.9622115627
2 0.4892197850 13.3123475319
3 0.5828719775 15.8607533250
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.918727913401128
@@ 3 2 -112.685364703348625
@@ 3 3 -112.591712510815526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9642 %
||T1||/||T2|| : 9.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941796 |
| 3 1 | 2 5 | 62 | | -0.293228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038814 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1950 %
Double Excitation Contribution (+/-): 0.5412 % / 2.2638 %
||T1||/||T2|| : 5.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.930259 |
| 3 1 | 2 4 | 47 | | -0.283049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058829 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050692 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.048347 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033496
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9732 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7403 %
||T1||/||T2|| : 6.9526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.243943 |
| 3 1 | 1 5 | 61 | | 0.274753 |
| 3 1 | 2 5 | 62 | | 0.911822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036506 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061663 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.029788 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.035082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.582872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255873 6.962647
2 0.489223 13.312443
3 0.582883 15.861055
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.591701433932315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.1901 % / 0.9642 %
||T1||/||T2|| : 9.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941793 |
| 3 1 | 2 5 | 62 | | -0.293238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024299 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022068 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038815 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1974 %
Double Excitation Contribution (+/-): 0.5407 % / 2.2620 %
||T1||/||T2|| : 5.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.930272 |
| 3 1 | 2 4 | 47 | | -0.283060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.058788 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050659 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.048326 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9732 %
Double Excitation Contribution (+/-): 0.2865 % / 1.7403 %
||T1||/||T2|| : 6.9526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.243942 |
| 3 1 | 1 5 | 61 | | 0.274757 |
| 3 1 | 2 5 | 62 | | 0.911821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036506 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.061663 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032939 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.029788 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.035081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.028473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256192 6.971346
2 0.489290 13.314267
Converged root to diff. -0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.685294157209796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8522 %
Double Excitation Contribution (+/-): 0.1892 % / 0.9586 %
||T1||/||T2|| : 9.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941761 |
| 3 1 | 2 5 | 62 | | -0.293424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.024186 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.022012 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038633 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.029050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2455 %
Double Excitation Contribution (+/-): 0.5303 % / 2.2242 %
||T1||/||T2|| : 5.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.930556 |
| 3 1 | 2 4 | 47 | | -0.283034 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057997 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.050000 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.047716 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033193
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256888 6.990274
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256886 6.990237
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.917697990979093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.1873 % / 0.9464 %
||T1||/||T2|| : 9.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941663 |
| 3 1 | 2 5 | 62 | | -0.293912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023963 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.021902 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038257 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.028674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.741669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266146280 11.6087745529
2 0.4311216876 11.7314178839
3 0.6940900618 18.8871513493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.747969860285593
@@ 4 2 -112.743462800666322
@@ 4 3 -112.480494426467359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2420 %
Double Excitation Contribution : 5.7580 %
||T1||/||T2|| : 4.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.653255 |
| 3 2 | 1 1 | 31 | | -0.653255 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.073579 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.073579 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073579 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.073579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.194157
Printed all double excitations greater than 0.047991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2628 %
Double Excitation Contribution : 8.7372 %
||T1||/||T2|| : 3.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.644850 |
| 3 2 | 1 1 | 31 | | 0.644850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.122014 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077688 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.077688 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088971 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.191063
Printed all double excitations greater than 0.059117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5177 %
Double Excitation Contribution : 95.4823 %
||T1||/||T2|| : 0.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.077959 |
| 3 2 | 1 1 | 31 | | 0.077959 |
| 4 1 | 1 4 | 19 | | 0.045903 |
| 4 1 | 1 5 | 25 | | -0.171254 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.260396 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.260396 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.791705 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.247975 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.247975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.042510
Printed all double excitations greater than 0.195430
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426694 11.610940
2 0.431247 11.734829
3 0.695549 18.926847
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426692 11.610879
2 0.431244 11.734735
3 0.695505 18.925650
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.479079619093653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2686 %
Double Excitation Contribution : 5.7314 %
||T1||/||T2|| : 4.0556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.653340 |
| 3 2 | 1 1 | 31 | | -0.653340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.073290 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.073290 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073290 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.073290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3078 %
Double Excitation Contribution : 8.6922 %
||T1||/||T2|| : 3.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.645005 |
| 3 2 | 1 1 | 31 | | 0.645005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.121375 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077473 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.077473 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088696 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5420 %
Double Excitation Contribution : 95.4580 %
||T1||/||T2|| : 0.2181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.077589 |
| 3 2 | 1 1 | 31 | | 0.077589 |
| 4 1 | 1 4 | 19 | | 0.046060 |
| 4 1 | 1 5 | 25 | | -0.172379 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.259964 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.259964 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.791464 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.248511 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.248511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.042624
Printed all double excitations greater than 0.195405
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427113 11.622330
2 0.431873 11.751871
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427112 11.622306
2 0.431872 11.751837
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.742712427889430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3973 %
Double Excitation Contribution : 5.6027 %
||T1||/||T2|| : 4.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.653777 |
| 3 2 | 1 1 | 31 | | -0.653777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.071902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.071902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.071902 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.071902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5256 %
Double Excitation Contribution : 8.4744 %
||T1||/||T2|| : 3.2864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.645748 |
| 3 2 | 1 1 | 31 | | 0.645748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.118258 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076432 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.076432 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.087358 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.087358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191338
Printed all double excitations greater than 0.058222
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427118 11.622480
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.747466180583757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3973 %
Double Excitation Contribution : 5.6027 %
||T1||/||T2|| : 4.1047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.653777 |
| 3 2 | 1 1 | 31 | | -0.653777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.071902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.071902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.071902 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.071902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.194317
Printed all double excitations greater than 0.047340
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.736292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3993276455 10.8662579865
2 0.4191113777 11.4046007243
3 0.6565263792 17.8649915476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.775256842847639
@@ 4 2 -112.755473110656951
@@ 4 3 -112.518058109144675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6075 %
Double Excitation Contribution (+/-): 0.1896 % / 1.2029 %
||T1||/||T2|| : 8.4152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663748 |
| 2 3 | 2 1 | 47 | | -0.198892 |
| 3 2 | 1 1 | 31 | | 0.663748 |
| 3 2 | 2 1 | 32 | | -0.198892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026307 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026307 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035023 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6403 %
Double Excitation Contribution (+/-): 0.2199 % / 2.1399 %
||T1||/||T2|| : 6.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.665157 |
| 3 2 | 1 1 | 31 | | 0.665157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.064918 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.043411 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6394 %
Double Excitation Contribution (+/-): 7.6189 % / 87.7416 %
||T1||/||T2|| : 0.2206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.141145 |
| 2 3 | 2 1 | 47 | | 0.050401 |
| 3 2 | 1 1 | 31 | | 0.141145 |
| 3 2 | 2 1 | 32 | | -0.050401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.275606 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.232375 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.275607 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.725924 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.242158 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.242158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.043079
Printed all double excitations greater than 0.195305
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399389 10.867934
2 0.419310 11.410013
3 0.659089 17.934719
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399392 10.867996
2 0.419310 11.410014
3 0.659009 17.932545
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.515575581742681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6176 %
Double Excitation Contribution (+/-): 0.1888 % / 1.1936 %
||T1||/||T2|| : 8.4463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663773 |
| 2 3 | 2 1 | 47 | | -0.198968 |
| 3 2 | 1 1 | 31 | | 0.663773 |
| 3 2 | 2 1 | 32 | | -0.198968 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026097 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026097 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034791 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6631 %
Double Excitation Contribution (+/-): 0.2188 % / 2.1181 %
||T1||/||T2|| : 6.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.665226 |
| 3 2 | 1 1 | 31 | | 0.665226 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.064286 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.043150 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.043150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5254 %
Double Excitation Contribution (+/-): 7.5969 % / 87.8776 %
||T1||/||T2|| : 0.2177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.139518 |
| 2 3 | 2 1 | 47 | | 0.049317 |
| 3 2 | 1 1 | 31 | | 0.139518 |
| 3 2 | 2 1 | 32 | | -0.049317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.275055 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.231994 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.275055 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.726519 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.243158 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.243158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.042546
Printed all double excitations greater than 0.195422
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399580 10.873123
2 0.419846 11.424584
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399580 10.873133
2 0.419846 11.424587
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.754738637443339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6444 %
Double Excitation Contribution (+/-): 0.1871 % / 1.1686 %
||T1||/||T2|| : 8.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663835 |
| 2 3 | 2 1 | 47 | | -0.199177 |
| 3 2 | 1 1 | 31 | | 0.663835 |
| 3 2 | 2 1 | 32 | | -0.199177 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025545 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025545 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034154 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.023286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7223 %
Double Excitation Contribution (+/-): 0.2162 % / 2.0616 %
||T1||/||T2|| : 6.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.665395 |
| 3 2 | 1 1 | 31 | | 0.665395 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.062623 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.042463 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.197709
Printed all double excitations greater than 0.030184
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399598 10.873626
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.774986058386304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6460 %
Double Excitation Contribution (+/-): 0.1869 % / 1.1671 %
||T1||/||T2|| : 8.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.663843 |
| 2 3 | 2 1 | 47 | | -0.199179 |
| 3 2 | 1 1 | 31 | | 0.663843 |
| 3 2 | 2 1 | 32 | | -0.199179 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025514 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025514 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.034119 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023272
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7760416241
Total MP2 energy: -113.1521477103
Total CC2 energy: -113.1581028016
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4487425 | 12.21091 | 98487.601 | 96.92 |
| ^1A1 | 2 | 0.5076056 | 13.81265 | 111406.554 | 95.89 |
| ^1A1 | 3 | 0.5692240 | 15.48937 | 124930.228 | 96.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3755316 | 10.21874 | 82419.667 | 99.19 |
| ^3A1 | 2 | 0.4082787 | 11.10983 | 89606.823 | 99.09 |
| ^3A1 | 3 | 0.4812218 | 13.09471 | 105615.982 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3491983 | 9.50217 | 76640.177 | 96.33 |
| ^1B1 | 2 | 0.5443482 | 14.81247 | 119470.616 | 93.62 |
| ^1B1 | 3 | 0.6147525 | 16.72827 | 134922.577 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2601916 | 7.08017 | 57105.463 | 99.34 |
| ^3B1 | 2 | 0.4893349 | 13.31548 | 107396.606 | 98.26 |
| ^3B1 | 3 | 0.5916126 | 16.09860 | 129843.948 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3491983 | 9.50217 | 76640.177 | 96.33 |
| ^1B2 | 2 | 0.5443482 | 14.81247 | 119470.616 | 93.62 |
| ^1B2 | 3 | 0.6147525 | 16.72827 | 134922.577 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2601916 | 7.08017 | 57105.463 | 99.34 |
| ^3B2 | 2 | 0.4893349 | 13.31548 | 107396.606 | 98.26 |
| ^3B2 | 3 | 0.5916126 | 16.09860 | 129843.948 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4371652 | 11.89587 | 95946.675 | 96.68 |
| ^1A2 | 2 | 0.4487425 | 12.21091 | 98487.597 | 96.11 |
| ^1A2 | 3 | 0.7487915 | 20.37565 | 164340.740 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4082791 | 11.10984 | 89606.902 | 99.09 |
| ^3A2 | 2 | 0.4360864 | 11.86652 | 95709.910 | 98.86 |
| ^3A2 | 3 | 0.7436428 | 20.23555 | 163210.721 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7093602704
2 ^1A1 -112.6504971856
3 ^1A1 -112.5888787922
1 ^3A1 -112.7825711638
2 ^3A1 -112.7498240710
3 ^3A1 -112.6768809745
1 ^1B1 -112.8089044597
2 ^1B1 -112.6137546178
3 ^1B1 -112.5433503000
1 ^3B1 -112.8979111637
2 ^3B1 -112.6687678533
3 ^3B1 -112.5664902399
1 ^1B2 -112.8089044597
2 ^1B2 -112.6137546178
3 ^1B2 -112.5433503000
1 ^3B2 -112.8979111637
2 ^3B2 -112.6687678533
3 ^3B2 -112.5664902399
1 ^1A2 -112.7209375806
2 ^1A2 -112.7093602850
3 ^1A2 -112.4093112880
1 ^3A2 -112.7498237098
2 ^3A2 -112.7220163589
3 ^3A2 -112.4144600320
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1581028016
Total CCSD energy: -113.1580155613
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4332591 | 11.78958 | 95089.389 | 94.76 |
| ^1A1 | 2 | 0.5072171 | 13.80208 | 111321.293 | 93.93 |
| ^1A1 | 3 | 0.5676304 | 15.44601 | 124580.477 | 94.32 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3639280 | 9.90298 | 79872.959 | 99.05 |
| ^3A1 | 2 | 0.3982548 | 10.83707 | 87406.834 | 98.89 |
| ^3A1 | 3 | 0.4813200 | 13.09738 | 105637.535 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3465500 | 9.43010 | 76058.926 | 94.63 |
| ^1B1 | 2 | 0.5434673 | 14.78850 | 119277.279 | 90.34 |
| ^1B1 | 3 | 0.6128747 | 16.67717 | 134510.445 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2588484 | 7.04362 | 56810.661 | 99.08 |
| ^3B1 | 2 | 0.4910194 | 13.36132 | 107766.293 | 98.19 |
| ^3B1 | 3 | 0.5888698 | 16.02396 | 129241.970 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3465500 | 9.43010 | 76058.926 | 94.63 |
| ^1B2 | 2 | 0.5434673 | 14.78850 | 119277.279 | 90.34 |
| ^1B2 | 3 | 0.6128747 | 16.67717 | 134510.445 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2588484 | 7.04362 | 56810.661 | 99.08 |
| ^3B2 | 2 | 0.4910194 | 13.36132 | 107766.293 | 98.19 |
| ^3B2 | 3 | 0.5888698 | 16.02396 | 129241.970 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4277218 | 11.63890 | 93874.087 | 95.46 |
| ^1A2 | 2 | 0.4332582 | 11.78956 | 95089.184 | 93.17 |
| ^1A2 | 3 | 0.7416690 | 20.18184 | 162777.525 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3982562 | 10.83710 | 87407.128 | 98.89 |
| ^3A2 | 2 | 0.4211570 | 11.46026 | 92433.271 | 98.21 |
| ^3A2 | 3 | 0.7362917 | 20.03552 | 161597.346 | 97.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7247564201
2 ^1A1 -112.6507984242
3 ^1A1 -112.5903851351
1 ^3A1 -112.7940875804
2 ^3A1 -112.7597607190
3 ^3A1 -112.6766955333
1 ^1B1 -112.8114655930
2 ^1B1 -112.6145482833
3 ^1B1 -112.5451408750
1 ^3B1 -112.8991671410
2 ^3B1 -112.6669961946
3 ^3B1 -112.5691458096
1 ^1B2 -112.8114655930
2 ^1B2 -112.6145482833
3 ^1B2 -112.5451408750
1 ^3B2 -112.8991671410
2 ^3B2 -112.6669961946
3 ^3B2 -112.5691458096
1 ^1A2 -112.7302937441
2 ^1A2 -112.7247573539
3 ^1A2 -112.4163465769
1 ^3A2 -112.7597593811
2 ^3A2 -112.7368585850
3 ^3A2 -112.4217238698
Total SCF energy: -112.7760416241
Total RSTAR energy: -113.1580155613
Total CC3 energy: -113.1745844883
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4318731 | 11.75187 | 94785.197 | 93.60 |
| ^1A1 | 2 | 0.4999715 | 13.60492 | 109731.066 | 92.41 |
| ^1A1 | 3 | 0.5617971 | 15.28728 | 123300.209 | 92.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3665432 | 9.97415 | 80446.923 | 98.86 |
| ^3A1 | 2 | 0.3995964 | 10.87357 | 87701.281 | 98.65 |
| ^3A1 | 3 | 0.4738690 | 12.89463 | 104002.231 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3430959 | 9.33611 | 75300.837 | 93.34 |
| ^1B1 | 2 | 0.5359976 | 14.58524 | 117637.885 | 84.74 |
| ^1B1 | 3 | 0.6070587 | 16.51891 | 133233.973 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2568865 | 6.99024 | 56380.069 | 98.87 |
| ^3B1 | 2 | 0.4892903 | 13.31427 | 107386.814 | 97.25 |
| ^3B1 | 3 | 0.5828831 | 15.86105 | 127928.042 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3430959 | 9.33611 | 75300.837 | 93.34 |
| ^1B2 | 2 | 0.5359976 | 14.58524 | 117637.885 | 84.74 |
| ^1B2 | 3 | 0.6070587 | 16.51891 | 133233.973 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2568865 | 6.99024 | 56380.069 | 98.87 |
| ^3B2 | 2 | 0.4892903 | 13.31427 | 107386.814 | 97.25 |
| ^3B2 | 3 | 0.5828831 | 15.86105 | 127928.042 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4271183 | 11.62248 | 93741.632 | 94.40 |
| ^1A2 | 2 | 0.4318721 | 11.75184 | 94784.960 | 91.53 |
| ^1A2 | 3 | 0.6955049 | 18.92565 | 152645.673 | 4.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3995984 | 10.87363 | 87701.717 | 98.65 |
| ^3A2 | 2 | 0.4198459 | 11.42459 | 92145.513 | 97.72 |
| ^3A2 | 3 | 0.6590089 | 17.93254 | 144635.736 | 4.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7427113485
2 ^1A1 -112.6746129586
3 ^1A1 -112.6127873927
1 ^3A1 -112.8080413353
2 ^3A1 -112.7749880450
3 ^3A1 -112.7007154519
1 ^1B1 -112.8314886270
2 ^1B1 -112.6385868409
3 ^1B1 -112.5675258348
1 ^3B1 -112.9176979910
2 ^3B1 -112.6852941572
3 ^3B1 -112.5917014339
1 ^1B2 -112.8314886270
2 ^1B2 -112.6385868409
3 ^1B2 -112.5675258348
1 ^3B2 -112.9176979910
2 ^3B2 -112.6852941572
3 ^3B2 -112.5917014339
1 ^1A2 -112.7474661806
2 ^1A2 -112.7427124279
3 ^1A2 -112.4790796191
1 ^3A2 -112.7749860584
2 ^3A2 -112.7547386374
3 ^3A2 -112.5155755817
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 26523.216 2660.461
Date and time (Linux) : Wed Oct 9 15:26:13 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 22 minutes 4 seconds
Total wall time used in DALTON: 44 minutes 21 seconds
Date and time (Linux) : Wed Oct 9 15:26:13 2019
Host name : nazare087.cluster
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